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PUBCHEM-ZINC06869250

 MMsINC code: MMs03883432
Type: Ionized
Formula: C21H27N4OS+
SMILES:   s1c(ccc1C(=O)N1CC[NH+](CC1)CC)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C21H26N4OS/c1-3-11-25-17-8-6-5-7-16(17)22-20(25)18-9-10-19(27-18)21(26)24-14-12-23(4-2)13-15-24/h5-10H,3-4,11-15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.54 g/mol  logS: -5.07839  SlogP: 2.8018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524582  Sterimol/B1: 2.22384  Sterimol/B2: 2.9561  Sterimol/B3: 4.44045
  Sterimol/B4: 8.61135  Sterimol/L: 18.9377 
 
 Surface and Volume Properties
  Accessible surface: 668.221  Positive charged surface: 449.056  Negative charged surface: 219.166  Volume: 384.875
  Hydrophobic surface: 545.051  Hydrophilic surface: 123.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03883431
PUBCHEM-ZINC06869250